Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2019-11-26 03:09:31 UTC
Primary IDFDB014095
Secondary Accession Numbers
  • FDB029699
Chemical Information
FooDB Name(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
Description(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, also known as 2-methylisoborneol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-MethylisoborneolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP3.25ALOGPS
logP2.27ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.95 m³·mol⁻¹ChemAxon
Polarizability20.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O
IUPAC name1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
InChI IdentifierInChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3
InChI KeyLFYXNXGVLGKVCJ-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CCC1(C)C(C)(O)C2
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.51%; H 11.98%; O 9.51%DFC
Melting PointMp 170°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -11.8 (c, 10 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-2900000000-0563710b33b929b0ac0cSpectrum
Predicted GC-MS(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-6950000000-d83e4d976981388990f1Spectrum
Predicted GC-MS(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0900000000-2c53e3e2e82b68fe40bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0900000000-b6dc8cb54871fafbc11cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-8049ee32758474959777Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ff9c6195b31dfa587664Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-abba4efed30646ea980eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-0900000000-df6497b57f835a52ad9fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-1900000000-d25f38926f86cd86a85cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-4900000000-046d5007263fcc973b74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-bdc0e5ff087bee4e2dccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-4a2e8ef51c3998b9532eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-4a2e8ef51c3998b9532eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-334411baa1a20e869cfdSpectrum
NMRNot Available
ChemSpider ID16024
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16913
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35417
CRC / DFC (Dictionary of Food Compounds) IDJPD39-A:JNT83-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference